This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
Trihydrate: Colorless or white solid; Gradually decomposed by air; [Merck Index] White to off-white crystals and powder; Odorless; Slowly decomposed by air to the oxide
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
9
H-bond acceptors
3
H-bond donors
3
Molar refractivity
17.28
TPSA
157.69
LogP / Solubility
WLOGP
-11.34
MLOGP
-9.97
XLogP3
-11.34
Consensus LogP
-10.88
Log S (ESOL)
5.65
Class (ESOL)
Highly soluble
Log S (Ali)
6.44
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
8.02
Class (SILICOS-IT)
Highly soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-12.4
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Corrosive
Irritant
Signal
Danger
GHS Hazard Statements
H314 (16.7%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
H315 (66.7%): Causes skin irritation [Warning Skin corrosion/irritation]
H318 (16.7%): Causes serious eye damage [Danger Serious eye damage/eye irritation]
H319 (66.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (66.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]